CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21818_t0 (7355)

Formula C₆H₇N₅O

MW 165.15

InChIKey SGSSKEDGVONRGC-LTOSFFJONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.47

logP -0.2391

PSA 86.46

MR 43.8151

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.82637

PM7_Total_Energy_ev -2056.25524

PM7_Electronic_Energy_ev -10610.11981

PM7_Dipole_Debye 12.12919

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.168

PM7_LUMO_Energy_ev -0.021

PM7_COSMO_Area_square_ang 181.61

PM7_COSMO_Volue_cubic_ang 177.47

PM7_Electron_Affinity_ev 0.021

PM7_Ionization_Energy_ev 9.168

PM7_Energy_Gap_ev 9.147

PM7_Global_Hardness_ev 4.5735

PM7_Global_Softness_ev 0.21865092380015305

PM7_Chemical_Potential_ev -4.5945

PM7_Electronigativity_ev 4.5945

PM7_Back_Donation_Energy_ev -1.143375

PM7_Electrophilicity_ev 2.3077982125286978

OPENEYE_Name 2-(methylamino)-3,9-dihydropurin-6-one

SMILES c1nc2c([nH]1)[nH]c(nc2=O)NC

Canonical_SMILES CNc1nc(=O)c2c([nH]1)[nH]cn2

InChI 1/C6H7N5O/c1-7-6-10-4-3(5(12)11-6)8-2-9-4/h2H,1H3,(H3,7,8,9,10,11,12)/f/h7,9-10H

InChI_3D 1S/C6H7N5O/c1-7-6-10-4-3(5(12)11-6)8-2-9-4/h2H,1H3,(H3,7,8,9,10,11,12)

AuxInfo 1/1/N:6,1,2,3,4,5,11,7,9,10,8,12/F:m/rA:19nCCCCCCNNNNNOHHHHHHH/rB:;d2;s2;;;d1s2;s4d5;s1s3;s3s5;s5s6;d4;s1;s6;s6;s6;s9;s10;s11;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-2.3809,-3.3908,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;-2.3823,-2.3908,0;0,1,0;2.9178,-1.0115,0;-1.8809,-3.3901,0;-2.8809,-3.3915,0;-2.3802,-3.8908,0;1.9803,-2.3018,0;-.0003,-2.5116,0;-2.8157,-2.1414,0;

Duplicates ChEBI21818_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21818_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21818_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21818_t0.sdf

Formula	C₆H₇N₅O
MW	165.15
InChIKey	SGSSKEDGVONRGC-LTOSFFJONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.47
logP	-0.2391
PSA	86.46
MR	43.8151
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.82637
PM7_Total_Energy_ev	-2056.25524
PM7_Electronic_Energy_ev	-10610.11981
PM7_Dipole_Debye	12.12919
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.168
PM7_LUMO_Energy_ev	-0.021
PM7_COSMO_Area_square_ang	181.61
PM7_COSMO_Volue_cubic_ang	177.47
PM7_Electron_Affinity_ev	0.021
PM7_Ionization_Energy_ev	9.168
PM7_Energy_Gap_ev	9.147
PM7_Global_Hardness_ev	4.5735
PM7_Global_Softness_ev	0.21865092380015305
PM7_Chemical_Potential_ev	-4.5945
PM7_Electronigativity_ev	4.5945
PM7_Back_Donation_Energy_ev	-1.143375
PM7_Electrophilicity_ev	2.3077982125286978
OPENEYE_Name	2-(methylamino)-3,9-dihydropurin-6-one
SMILES	c1nc2c([nH]1)[nH]c(nc2=O)NC
Canonical_SMILES	CNc1nc(=O)c2c([nH]1)[nH]cn2
InChI	1/C6H7N5O/c1-7-6-10-4-3(5(12)11-6)8-2-9-4/h2H,1H3,(H3,7,8,9,10,11,12)/f/h7,9-10H
InChI_3D	1S/C6H7N5O/c1-7-6-10-4-3(5(12)11-6)8-2-9-4/h2H,1H3,(H3,7,8,9,10,11,12)
AuxInfo	1/1/N:6,1,2,3,4,5,11,7,9,10,8,12/F:m/rA:19nCCCCCCNNNNNOHHHHHHH/rB:;d2;s2;;;d1s2;s4d5;s1s3;s3s5;s5s6;d4;s1;s6;s6;s6;s9;s10;s11;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-2.3809,-3.3908,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;-2.3823,-2.3908,0;0,1,0;2.9178,-1.0115,0;-1.8809,-3.3901,0;-2.8809,-3.3915,0;-2.3802,-3.8908,0;1.9803,-2.3018,0;-.0003,-2.5116,0;-2.8157,-2.1414,0;
Duplicates	ChEBI21818_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21818_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21818_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21818_t0.sdf